(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide

C20H22ClN5OS — CID 56517826

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
SMILESCN1CCN(c2ccccc2CNC(=O)/C=C/c2c(Cl)nc3sccn23)CC1
InChIInChI=1S/C20H22ClN5OS/c1-24-8-10-25(11-9-24)16-5-3-2-4-15(16)14-22-18(27)7-6-17-19(21)23-20-26(17)12-13-28-20/h2-7,12-13H,8-11,14H2,1H3,(H,22,27)/b7-6+
InChIKeySNDPYVSWHUESGI-VOTSOKGWSA-N
MW415.95 g/mol
LogP3.13
Rot. Bonds5

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 56517826) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID56517826
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
SMILESCN1CCN(c2ccccc2CNC(=O)/C=C/c2c(Cl)nc3sccn23)CC1
InChIInChI=1S/C20H22ClN5OS/c1-24-8-10-25(11-9-24)16-5-3-2-4-15(16)14-22-18(27)7-6-17-19(21)23-20-26(17)12-13-28-20/h2-7,12-13H,8-11,14H2,1H3,(H,22,27)/b7-6+
InChIKeySNDPYVSWHUESGI-VOTSOKGWSA-N
XLogP3.13
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide (CID 56517826) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide is CN1CCN(c2ccccc2CNC(=O)/C=C/c2c(Cl)nc3sccn23)CC1.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is SNDPYVSWHUESGI-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-24-8-10-25(11-9-24)16-5-3-2-4-15(16)14-22-18(27)7-6-17-19(21)23-20-26(17)12-13-28-20/h2-7,12-13H,8-11,14H2,1H3,(H,22,27)/b7-6+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 415.95 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 56517826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).